4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C27H33N3O4 — CID 132720582

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(C)C(=O)NCC(C)C)c1
InChIInChI=1S/C27H33N3O4/c1-18(2)16-28-25(32)20(4)30(17-21-10-7-9-19(3)15-21)24(31)13-8-14-29-26(33)22-11-5-6-12-23(22)27(29)34/h5-7,9-12,15,18,20H,8,13-14,16-17H2,1-4H3,(H,28,32)
InChIKeyCUVGLKYPSMDPAL-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.56
Rot. Bonds10

About 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132720582) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132720582
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(C)C(=O)NCC(C)C)c1
InChIInChI=1S/C27H33N3O4/c1-18(2)16-28-25(32)20(4)30(17-21-10-7-9-19(3)15-21)24(31)13-8-14-29-26(33)22-11-5-6-12-23(22)27(29)34/h5-7,9-12,15,18,20H,8,13-14,16-17H2,1-4H3,(H,28,32)
InChIKeyCUVGLKYPSMDPAL-UHFFFAOYSA-N
XLogP3.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 132720589
N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100740864
N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132943382
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100717978
4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132675366
N-butyl-2-[(3-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 132947065
4-[benzenesulfonyl(methyl)amino]-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132985710
4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133192256
N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 132616180
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676501
2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132704387
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653053

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 132720582) is 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(C)C(=O)NCC(C)C)c1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is CUVGLKYPSMDPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18(2)16-28-25(32)20(4)30(17-21-10-7-9-19(3)15-21)24(31)13-8-14-29-26(33)22-11-5-6-12-23(22)27(29)34/h5-7,9-12,15,18,20H,8,13-14,16-17H2,1-4H3,(H,28,32).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 463.58 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132720582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).